3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline

C14H10Cl2F3NO2 — CID 70464458

IUPAC3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(OC(F)(F)C(F)Cl)cc2)c(Cl)c1
InChIInChI=1S/C14H10Cl2F3NO2/c15-11-7-8(20)1-6-12(11)21-9-2-4-10(5-3-9)22-14(18,19)13(16)17/h1-7,13H,20H2
InChIKeyFBTQCMFRNYCSAQ-UHFFFAOYSA-N
MW352.14 g/mol
LogP5.22
Rot. Bonds5

About 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline

3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline (PubChem CID 70464458) has the molecular formula C14H10Cl2F3NO2 and a molecular weight of 352.14 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
PubChem CID70464458
Molecular FormulaC14H10Cl2F3NO2
Molecular Weight352.14 g/mol
Exact Mass351.00
IUPAC Name3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(OC(F)(F)C(F)Cl)cc2)c(Cl)c1
InChIInChI=1S/C14H10Cl2F3NO2/c15-11-7-8(20)1-6-12(11)21-9-2-4-10(5-3-9)22-14(18,19)13(16)17/h1-7,13H,20H2
InChIKeyFBTQCMFRNYCSAQ-UHFFFAOYSA-N
XLogP5.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.14
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
The IUPAC name of 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline (CID 70464458) is 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline.
What is the SMILES notation for 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
The canonical SMILES for 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline is Nc1ccc(Oc2ccc(OC(F)(F)C(F)Cl)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
The InChIKey is FBTQCMFRNYCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO2/c15-11-7-8(20)1-6-12(11)21-9-2-4-10(5-3-9)22-14(18,19)13(16)17/h1-7,13H,20H2.
What are the key properties of 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline?
3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline has a molecular weight of 352.14 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-chloro-1,1,2-trifluoroethoxy)phenoxy]aniline is sourced from PubChem (CID 70464458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).